#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1m s GLU 2 N 0.00 3.03 0.41 0.54 2.02 -1.26 -5.06 118.70 118.38 2k1m s GLU 2 Ca 0.00 0.87 -0.07 0.00 0.02 0.00 0.00 54.97 55.79 2k1m s GLU 2 Cb 0.00 -2.01 0.10 0.00 0.10 0.00 0.00 34.13 32.32 2k1m s GLU 2 CO 0.00 -1.01 0.36 -0.35 0.02 0.00 0.00 175.26 174.28 2k1m n PRO 3 N -3.06 -1.74 -0.12 0.39 -0.04 -1.26 -5.04 135.00 124.14 2k1m n PRO 3 Ca 0.07 -0.58 -0.24 0.00 -0.04 0.00 0.00 63.50 62.71 2k1m n PRO 3 Cb 0.54 -0.54 -0.10 0.00 -0.04 0.00 0.00 33.50 33.36 2k1m n PRO 3 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2k1m n GLY 4 N 0.04 -0.66 3.59 0.55 0.00 -1.26 -4.85 105.19 102.61 2k1m n GLY 4 Ca 0.05 -0.02 -0.43 0.00 0.00 0.00 0.00 46.02 45.62 2k1m n GLY 4 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2k1m s LYS 5 N -2.44 3.73 0.82 1.61 -0.14 -1.26 -5.02 119.74 117.04 2k1m s LYS 5 Ca -0.33 0.50 -0.13 0.00 -1.36 0.00 0.00 55.97 54.65 2k1m s LYS 5 Cb 0.10 -3.87 0.08 0.00 -1.68 0.00 0.00 37.83 32.46 2k1m s LYS 5 CO 0.52 -1.17 1.10 0.36 -0.76 0.00 0.00 175.35 175.41 2k1m n LYS 6 N 7.24 0.12 -2.18 1.68 0.00 -1.26 -4.92 118.16 118.85 2k1m n LYS 6 Ca 0.09 0.12 -0.42 0.00 -0.00 0.00 0.00 58.31 58.09 2k1m n LYS 6 Cb 0.48 -2.36 -0.03 0.00 -0.00 0.00 0.00 35.03 33.13 2k1m n LYS 6 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.40 176.15 2k1m s PRO 7 N -4.02 4.28 -0.44 -1.58 0.04 -1.26 -4.91 135.00 127.12 2k1m s PRO 7 Ca 0.72 2.02 -0.29 0.00 0.04 0.00 0.00 61.00 63.49 2k1m s PRO 7 Cb -0.29 -3.52 -0.09 0.00 0.04 0.00 0.00 34.50 30.64 2k1m s PRO 7 CO 0.53 -0.57 2.35 0.28 0.04 0.00 0.00 177.00 179.62 2k1m n VAL 8 N 4.55 0.10 -4.53 -0.36 0.31 -1.26 -4.92 118.33 112.22 2k1m n VAL 8 Ca 0.13 -0.52 -0.31 0.00 -0.01 0.00 0.00 64.34 63.64 2k1m n VAL 8 Cb 0.43 -2.28 -0.05 0.00 -0.91 0.00 0.00 33.84 31.03 2k1m n VAL 8 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 2k1m n SER 9 N 13.00 3.22 -0.40 4.52 7.64 -1.26 -5.05 113.62 135.28 2k1m n SER 9 Ca 0.39 -3.12 0.07 0.00 1.01 0.00 0.00 58.87 57.22 2k1m n SER 9 Cb 0.40 0.25 0.15 0.00 -1.01 0.00 0.00 64.21 64.00 2k1m n SER 9 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2k1m n ALA 10 N -1.53 2.42 -3.55 -0.43 0.00 -1.26 -4.67 120.51 111.49 2k1m n ALA 10 Ca -0.20 -1.95 -0.29 0.00 0.00 0.00 0.00 53.44 51.00 2k1m n ALA 10 Cb 0.63 -0.41 -0.13 0.00 0.00 0.00 0.00 19.45 19.54 2k1m n ALA 10 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2k1m s PHE 11 N -2.16 1.01 0.23 0.00 0.40 -1.26 -1.41 117.98 114.80 2k1m s PHE 11 Ca 0.27 -1.69 -0.06 0.00 -0.60 0.00 0.00 56.93 54.85 2k1m s PHE 11 Cb 0.21 -1.19 0.41 0.00 0.51 0.00 0.00 43.02 42.97 2k1m s PHE 11 CO 0.06 -0.82 1.72 1.03 0.70 0.00 0.00 175.22 177.91 2k1m h SER 12 N 7.26 0.20 -3.15 1.36 0.87 -1.10 -3.38 113.55 115.61 2k1m h SER 12 Ca -0.01 0.11 -0.51 0.00 -1.23 0.00 0.00 61.79 60.15 2k1m h SER 12 Cb 0.97 0.11 -0.40 0.00 -0.44 0.00 0.00 62.40 62.64 2k1m h SER 12 CO 0.35 0.08 -0.76 -0.75 -0.53 0.00 0.00 176.83 175.22 2k1m s LYS 13 N -6.05 0.43 0.26 2.24 2.47 -0.56 -4.97 119.74 113.57 2k1m s LYS 13 Ca -0.13 -0.37 -0.30 0.00 -1.56 0.00 0.00 55.97 53.61 2k1m s LYS 13 Cb 0.20 -1.93 -0.10 0.00 -1.46 0.00 0.00 37.83 34.54 2k1m s LYS 13 CO 0.76 -0.71 1.31 0.21 0.16 0.00 0.00 175.35 177.08 2k1m s LYS 14 N 1.95 4.38 -1.04 4.03 2.20 -1.26 -0.91 119.74 129.09 2k1m s LYS 14 Ca 0.02 2.13 -0.24 0.00 -0.36 0.00 0.00 55.97 57.52 2k1m s LYS 14 Cb -0.17 -3.14 -0.07 0.00 -1.51 0.00 0.00 37.83 32.95 2k1m s LYS 14 CO -0.12 -0.22 1.94 -1.25 -0.36 0.00 0.00 175.35 175.34 2k1m s PRO 15 N -0.84 2.52 0.89 4.03 0.04 -1.24 -4.88 135.00 135.53 2k1m s PRO 15 Ca 0.53 -0.73 -0.14 0.00 0.04 0.00 0.00 61.00 60.71 2k1m s PRO 15 Cb -0.38 -5.15 0.01 0.00 0.04 0.00 0.00 34.50 29.02 2k1m s PRO 15 CO 0.44 -3.68 0.42 0.54 0.04 0.00 0.00 177.00 174.75 2k1m n ARG 16 N 8.57 -0.13 -1.26 4.56 1.74 -1.26 -4.63 116.66 124.25 2k1m n ARG 16 Ca 0.42 0.01 -0.34 0.00 -0.77 0.00 0.00 57.85 57.17 2k1m n ARG 16 Cb 0.47 -1.84 0.11 0.00 -1.02 0.00 0.00 32.46 30.18 2k1m n ARG 16 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 2k1m s SER 17 N -1.86 3.85 0.06 0.55 1.04 -1.26 -4.88 113.70 111.21 2k1m s SER 17 Ca 0.59 2.39 0.04 0.00 0.48 0.00 0.00 55.95 59.44 2k1m s SER 17 Cb -0.25 -2.59 -0.03 0.00 0.10 0.00 0.00 66.02 63.26 2k1m s SER 17 CO 0.65 -2.49 -0.11 -0.69 0.98 0.00 0.00 173.24 171.58 2k1m s VAL 18 N -2.03 0.80 -0.11 5.02 1.01 -1.24 -5.04 120.40 118.81 2k1m s VAL 18 Ca 0.74 -1.21 0.02 0.00 0.00 0.00 0.00 61.98 61.53 2k1m s VAL 18 Cb -0.30 -0.86 -0.01 0.00 0.00 0.00 0.00 36.38 35.22 2k1m s VAL 18 CO 0.48 -0.33 -0.18 -1.83 0.00 0.00 0.00 175.10 173.24 2k1m s GLU 19 N -1.74 3.19 -0.09 2.72 -1.05 -1.26 -2.74 118.70 117.73 2k1m s GLU 19 Ca -0.06 -0.77 -0.16 0.00 -0.15 0.00 0.00 54.97 53.84 2k1m s GLU 19 Cb -0.09 -2.48 0.04 0.00 -0.44 0.00 0.00 34.13 31.15 2k1m s GLU 19 CO 0.01 0.23 0.39 0.14 0.95 0.00 0.00 175.26 176.98 2k1m s VAL 20 N 0.28 0.02 0.56 1.83 -7.23 -1.14 -4.96 120.40 109.76 2k1m s VAL 20 Ca -0.13 -0.20 -0.14 0.00 -1.81 0.00 0.00 61.98 59.70 2k1m s VAL 20 Cb -0.16 -0.63 -0.06 0.00 0.56 0.00 0.00 36.38 36.09 2k1m s VAL 20 CO 0.07 -0.11 1.01 0.00 -0.31 0.00 0.00 175.10 175.75 2k1m s ALA 21 N -0.55 3.07 -0.30 1.32 0.00 -1.26 -0.90 121.76 123.14 2k1m s ALA 21 Ca -0.07 0.07 -0.38 0.00 0.00 0.00 0.00 51.96 51.59 2k1m s ALA 21 Cb -0.04 -3.10 -0.14 0.00 0.00 0.00 0.00 23.12 19.84 2k1m s ALA 21 CO 0.03 -0.44 1.96 0.00 0.00 0.00 0.00 175.76 177.31 2k1m n ALA 22 N -2.08 0.46 0.00 0.00 0.00 -1.17 -0.21 120.51 117.51 2k1m n ALA 22 Ca 0.06 0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.69 2k1m n ALA 22 Cb 0.54 -2.37 0.00 0.00 0.00 0.00 0.00 19.45 17.62 2k1m n ALA 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 23 N 5.36 3.05 3.67 0.00 0.00 -0.61 -4.98 105.19 111.68 2k1m n GLY 23 Ca 0.34 -0.63 -0.39 0.00 0.00 0.00 0.00 46.02 45.34 2k1m n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2k1m n SER 24 N 0.76 1.74 -4.76 1.61 2.88 0.71 -4.75 113.62 111.82 2k1m n SER 24 Ca 0.00 0.92 -0.41 0.00 -1.33 0.00 0.00 58.87 58.06 2k1m n SER 24 Cb 0.00 -1.47 -0.03 0.00 -0.75 0.00 0.00 64.21 61.96 2k1m n SER 24 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 2k1m s PRO 25 N -2.69 4.44 -0.05 -1.46 0.04 -1.26 -4.64 135.00 129.38 2k1m s PRO 25 Ca 0.72 2.06 0.00 0.00 0.04 0.00 0.00 61.00 63.81 2k1m s PRO 25 Cb -0.44 -3.14 0.02 0.00 0.04 0.00 0.00 34.50 30.98 2k1m s PRO 25 CO 0.50 -0.10 -0.02 0.00 0.04 0.00 0.00 177.00 177.41 2k1m s ALA 26 N -0.77 0.66 -0.01 8.56 0.00 -0.54 -4.93 121.76 124.72 2k1m s ALA 26 Ca 0.50 -0.07 0.06 0.00 0.00 0.00 0.00 51.96 52.45 2k1m s ALA 26 Cb -0.37 -0.54 -0.02 0.00 0.00 0.00 0.00 23.12 22.19 2k1m s ALA 26 CO 0.45 -0.20 -0.20 0.54 0.00 0.00 0.00 175.76 176.36 2k1m s VAL 27 N 1.34 1.56 -0.17 0.00 0.11 -1.26 -0.51 120.40 121.47 2k1m s VAL 27 Ca -0.05 -0.85 0.01 0.00 -2.93 0.00 0.00 61.98 58.16 2k1m s VAL 27 Cb -0.13 -1.30 0.01 0.00 -1.53 0.00 0.00 36.38 33.43 2k1m s VAL 27 CO -0.02 0.44 -0.18 -0.36 -3.33 0.00 0.00 175.10 171.64 2k1m s PHE 28 N -0.47 2.76 -0.32 1.54 0.40 -0.36 -4.95 117.98 116.59 2k1m s PHE 28 Ca 0.08 -1.36 -0.20 0.00 -0.60 0.00 0.00 56.93 54.85 2k1m s PHE 28 Cb -0.08 -1.89 -0.01 0.00 0.51 0.00 0.00 43.02 41.55 2k1m s PHE 28 CO -0.01 -0.65 0.61 -1.21 0.70 0.00 0.00 175.22 174.66 2k1m s GLU 29 N 1.05 3.84 -0.13 0.44 2.02 -1.26 -1.14 118.70 123.52 2k1m s GLU 29 Ca -0.01 0.20 -0.00 0.00 0.02 0.00 0.00 54.97 55.18 2k1m s GLU 29 Cb -0.14 -3.75 0.03 0.00 0.10 0.00 0.00 34.13 30.37 2k1m s GLU 29 CO -0.06 -0.59 -0.07 0.00 0.02 0.00 0.00 175.26 174.56 2k1m s ALA 30 N 2.58 1.36 -0.11 5.21 0.00 0.35 -3.62 121.76 127.53 2k1m s ALA 30 Ca 0.24 -0.62 -0.02 0.00 0.00 0.00 0.00 51.96 51.57 2k1m s ALA 30 Cb -0.15 -0.96 -0.03 0.00 0.00 0.00 0.00 23.12 21.98 2k1m s ALA 30 CO 0.12 -0.51 -0.04 -1.21 0.00 0.00 0.00 175.76 174.12 2k1m s GLU 31 N 1.69 3.21 0.39 0.00 2.02 -0.08 -0.02 118.70 125.91 2k1m s GLU 31 Ca 0.04 -0.51 -0.01 0.00 0.02 0.00 0.00 54.97 54.51 2k1m s GLU 31 Cb -0.13 -2.77 -0.03 0.00 0.10 0.00 0.00 34.13 31.30 2k1m s GLU 31 CO -0.08 0.48 0.62 0.95 0.02 0.00 0.00 175.26 177.25 2k1m s THR 32 N -0.29 4.97 -2.21 3.63 -4.23 0.15 -0.94 115.64 116.71 2k1m s THR 32 Ca 0.05 -0.29 0.23 0.00 -1.18 0.00 0.00 61.69 60.50 2k1m s THR 32 Cb -0.13 -3.84 0.54 0.00 1.34 0.00 0.00 72.50 70.42 2k1m s THR 32 CO 0.02 -0.62 1.70 1.21 -0.54 0.00 0.00 174.62 176.39 2k1m n GLU 33 N -1.94 1.45 -3.69 3.99 0.00 -0.50 -3.63 120.64 116.32 2k1m n GLU 33 Ca -0.03 -0.67 -0.14 0.00 0.00 0.00 0.00 57.16 56.33 2k1m n GLU 33 Cb 0.56 -1.39 -0.09 0.00 0.00 0.00 0.00 31.44 30.52 2k1m n GLU 33 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.13 177.63 2k1m s ARG 34 N -1.91 0.63 0.41 5.31 3.52 -1.26 -4.92 118.95 120.73 2k1m s ARG 34 Ca 0.34 0.63 -0.07 0.00 -0.13 0.00 0.00 55.73 56.49 2k1m s ARG 34 Cb 0.17 0.31 -0.05 0.00 -1.56 0.00 0.00 34.95 33.82 2k1m s ARG 34 CO 0.27 -0.09 0.73 0.00 -0.81 0.00 0.00 175.30 175.40 2k1m s ALA 35 N 0.08 3.42 0.00 6.12 0.00 -1.26 -4.22 121.76 125.90 2k1m s ALA 35 Ca -0.02 -0.39 0.00 0.00 0.00 0.00 0.00 51.96 51.55 2k1m s ALA 35 Cb -0.03 -2.58 0.00 0.00 0.00 0.00 0.00 23.12 20.51 2k1m s ALA 35 CO 0.02 -0.09 0.00 0.41 0.00 0.00 0.00 175.76 176.09 2k1m n GLY 36 N -1.60 2.99 3.74 0.00 0.00 -1.26 -5.01 105.19 104.05 2k1m n GLY 36 Ca 0.01 -0.48 -0.41 0.00 0.00 0.00 0.00 46.02 45.14 2k1m n GLY 36 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2k1m s VAL 37 N -1.75 3.26 -0.39 1.61 -7.23 -1.26 -4.98 120.40 109.66 2k1m s VAL 37 Ca 0.00 1.03 -0.23 0.00 -1.81 0.00 0.00 61.98 60.97 2k1m s VAL 37 Cb 0.00 -3.66 0.01 0.00 0.56 0.00 0.00 36.38 33.30 2k1m s VAL 37 CO 0.00 0.15 0.79 -0.54 -0.31 0.00 0.00 175.10 175.19 2k1m s LYS 38 N -0.06 3.66 -0.41 4.82 1.02 -1.26 -4.86 119.74 122.65 2k1m s LYS 38 Ca 0.57 0.21 -0.29 0.00 0.02 0.00 0.00 55.97 56.48 2k1m s LYS 38 Cb -0.36 -3.84 0.01 0.00 -0.52 0.00 0.00 37.83 33.11 2k1m s LYS 38 CO 0.38 -0.92 1.45 0.08 -0.92 0.00 0.00 175.35 175.41 2k1m s VAL 39 N 3.17 3.86 0.01 3.17 1.01 -1.26 -4.57 120.40 125.78 2k1m s VAL 39 Ca 0.31 0.87 -0.25 0.00 0.00 0.00 0.00 61.98 62.91 2k1m s VAL 39 Cb -0.13 -4.17 -0.05 0.00 0.00 0.00 0.00 36.38 32.04 2k1m s VAL 39 CO 0.19 -0.75 0.76 -0.60 0.00 0.00 0.00 175.10 174.70 2k1m s ARG 40 N 5.04 4.48 0.17 2.72 3.00 0.86 -4.92 118.95 130.30 2k1m s ARG 40 Ca 0.63 1.04 0.07 0.00 -1.00 0.00 0.00 55.73 56.47 2k1m s ARG 40 Cb -0.14 -3.39 -0.04 0.00 0.00 0.00 0.00 34.95 31.37 2k1m s ARG 40 CO 0.32 0.20 -0.01 -1.58 0.00 0.00 0.00 175.30 174.24 2k1m s TRP 41 N 0.26 2.83 -0.08 5.12 0.52 -1.24 -0.48 118.94 125.87 2k1m s TRP 41 Ca 0.39 -0.14 -0.27 0.00 0.02 0.00 0.00 56.10 56.10 2k1m s TRP 41 Cb -0.20 -1.38 0.06 0.00 -1.15 0.00 0.00 33.47 30.81 2k1m s TRP 41 CO 0.22 0.52 0.62 -1.14 0.02 0.00 0.00 176.95 177.18 2k1m s GLN 42 N -2.91 0.95 0.49 4.98 0.74 0.10 -0.08 119.66 123.94 2k1m s GLN 42 Ca 0.27 0.29 0.06 0.00 0.05 0.00 0.00 55.36 56.03 2k1m s GLN 42 Cb -0.09 0.45 0.00 0.00 1.10 0.00 0.00 33.01 34.47 2k1m s GLN 42 CO 0.18 -0.27 0.29 1.03 -0.55 0.00 0.00 175.29 175.97 2k1m s ARG 43 N -0.96 2.27 -1.17 1.67 0.52 0.32 -0.91 118.95 120.68 2k1m s ARG 43 Ca -0.10 -1.98 -0.21 0.00 -0.52 0.00 0.00 55.73 52.93 2k1m s ARG 43 Cb -0.02 -2.01 -0.05 0.00 0.52 0.00 0.00 34.95 33.39 2k1m s ARG 43 CO 0.08 -0.41 1.90 0.41 0.02 0.00 0.00 175.30 177.30 2k1m n GLY 44 N -1.54 1.98 0.00 -3.53 0.00 -1.10 -3.20 105.19 97.81 2k1m n GLY 44 Ca -0.03 -1.07 0.00 0.00 0.00 0.00 0.00 46.02 44.92 2k1m n GLY 44 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2k1m n GLY 45 N 5.33 3.33 3.17 -0.02 0.00 -1.26 -4.94 105.19 110.80 2k1m n GLY 45 Ca 0.47 -0.46 -0.08 0.00 0.00 0.00 0.00 46.02 45.95 2k1m n GLY 45 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k1m s SER 46 N 0.00 0.22 0.67 1.61 0.01 -1.19 -5.16 113.70 109.86 2k1m s SER 46 Ca 0.00 -0.76 -0.13 0.00 1.31 0.00 0.00 55.95 56.38 2k1m s SER 46 Cb 0.00 0.30 0.00 0.00 0.21 0.00 0.00 66.02 66.53 2k1m s SER 46 CO 0.00 -0.70 1.07 -1.81 0.41 0.00 0.00 173.24 172.21 2k1m s ASP 47 N -2.88 5.36 0.03 2.44 1.11 -1.26 -0.52 116.67 120.94 2k1m s ASP 47 Ca 0.06 1.73 0.07 0.00 0.18 0.00 0.00 52.55 54.59 2k1m s ASP 47 Cb 0.06 -2.51 -0.03 0.00 1.07 0.00 0.00 42.92 41.50 2k1m s ASP 47 CO -0.10 -1.46 -0.19 -0.63 1.18 0.00 0.00 175.17 173.96 2k1m s ILE 48 N -2.80 2.67 0.26 0.77 1.01 0.88 -4.68 121.20 119.32 2k1m s ILE 48 Ca 0.61 -1.15 -0.21 0.00 0.00 0.00 0.00 60.65 59.89 2k1m s ILE 48 Cb -0.15 -2.09 0.03 0.00 0.01 0.00 0.00 42.46 40.26 2k1m s ILE 48 CO 0.49 0.39 0.77 -0.55 0.00 0.00 0.00 174.94 176.04 2k1m s SER 49 N -1.25 -0.23 -0.78 3.58 0.15 -1.26 -3.73 113.70 110.17 2k1m s SER 49 Ca 0.13 -0.60 -0.26 0.00 0.70 0.00 0.00 55.95 55.93 2k1m s SER 49 Cb -0.10 0.69 -0.09 0.00 -1.71 0.00 0.00 66.02 64.80 2k1m s SER 49 CO 0.04 -1.28 2.22 0.00 1.20 0.00 0.00 173.24 175.42 2k1m s ALA 50 N -3.72 1.20 0.16 5.45 0.00 -1.26 -4.77 121.76 118.82 2k1m s ALA 50 Ca 0.12 -0.94 -0.13 0.00 0.00 0.00 0.00 51.96 51.01 2k1m s ALA 50 Cb -0.05 -4.53 0.01 0.00 0.00 0.00 0.00 23.12 18.55 2k1m s ALA 50 CO 0.06 -5.28 0.37 -1.54 0.00 0.00 0.00 175.76 169.37 2k1m s SER 51 N 9.91 -0.09 0.45 0.00 1.04 -1.23 -5.01 113.70 118.77 2k1m s SER 51 Ca 0.84 -0.64 -0.22 0.00 0.48 0.00 0.00 55.95 56.41 2k1m s SER 51 Cb -0.11 0.48 -0.12 0.00 0.10 0.00 0.00 66.02 66.37 2k1m s SER 51 CO 0.08 -0.93 0.56 -3.20 0.98 0.00 0.00 173.24 170.73 2k1m n ASN 52 N -0.24 -0.83 0.00 7.02 5.15 -1.26 -0.78 115.26 124.32 2k1m n ASN 52 Ca -0.10 0.88 0.00 0.00 -0.60 0.00 0.00 54.58 54.76 2k1m n ASN 52 Cb 0.63 -1.13 0.00 0.00 -0.53 0.00 0.00 39.78 38.75 2k1m n ASN 52 CO 0.00 0.00 0.00 1.17 1.40 0.00 0.00 177.26 179.83 2k1m n LYS 53 N 0.49 -0.45 -3.70 1.20 4.81 -1.26 -4.95 118.16 114.29 2k1m n LYS 53 Ca 0.11 0.11 -0.11 0.00 -0.87 0.00 0.00 58.31 57.56 2k1m n LYS 53 Cb 0.41 -3.55 -0.11 0.00 0.02 0.00 0.00 35.03 31.80 2k1m n LYS 53 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 2k1m s TYR 54 N -2.12 -0.56 -0.30 5.64 2.02 0.04 -4.31 117.35 117.77 2k1m s TYR 54 Ca 0.00 1.20 -0.09 0.00 -0.37 0.00 0.00 57.07 57.80 2k1m s TYR 54 Cb 0.00 0.21 -0.01 0.00 -0.40 0.00 0.00 41.96 41.76 2k1m s TYR 54 CO 0.00 -0.33 0.14 0.20 -1.57 0.00 0.00 175.55 173.99 2k1m s GLY 55 N 1.53 1.85 -0.40 0.71 0.00 0.87 -3.54 107.32 108.33 2k1m s GLY 55 Ca -0.08 -1.32 -0.04 0.00 0.00 0.00 0.00 44.72 43.28 2k1m s GLY 55 CO -0.12 0.66 0.20 1.08 0.00 0.00 0.00 173.10 174.92 2k1m s LEU 56 N 1.62 5.16 -0.15 0.66 2.01 -1.26 -0.15 118.68 126.58 2k1m s LEU 56 Ca 0.05 -1.92 -0.12 0.00 0.01 0.00 0.00 54.13 52.15 2k1m s LEU 56 Cb -0.17 -1.84 -0.05 0.00 0.01 0.00 0.00 46.19 44.14 2k1m s LEU 56 CO 0.06 -0.53 0.25 0.00 1.01 0.00 0.00 176.35 177.14 2k1m s ALA 57 N 1.19 3.65 -0.09 4.21 0.00 0.37 -4.90 121.76 126.19 2k1m s ALA 57 Ca 0.07 -0.51 -0.10 0.00 0.00 0.00 0.00 51.96 51.42 2k1m s ALA 57 Cb -0.23 -2.30 0.03 0.00 0.00 0.00 0.00 23.12 20.62 2k1m s ALA 57 CO -0.03 0.19 0.28 -0.08 0.00 0.00 0.00 175.76 176.12 2k1m s THR 58 N 0.16 0.01 -0.38 0.00 -1.32 -1.26 -0.28 115.64 112.58 2k1m s THR 58 Ca 0.15 -0.11 0.02 0.00 -1.21 0.00 0.00 61.69 60.54 2k1m s THR 58 Cb -0.13 -0.43 0.18 0.00 -1.51 0.00 0.00 72.50 70.61 2k1m s THR 58 CO 0.03 -0.06 0.77 -1.83 -2.21 0.00 0.00 174.62 171.33 2k1m s GLU 59 N -0.16 0.60 7.12 7.08 -1.05 0.42 -5.00 118.70 127.71 2k1m s GLU 59 Ca -0.03 -0.19 0.00 0.00 -0.15 0.00 0.00 54.97 54.61 2k1m s GLU 59 Cb -0.03 0.07 0.00 0.00 -0.44 0.00 0.00 34.13 33.74 2k1m s GLU 59 CO 0.01 -0.87 0.00 0.41 0.95 0.00 0.00 175.26 175.76 2k1m n GLY 60 N 4.18 2.17 1.76 -3.83 0.00 -1.26 -2.83 105.19 105.38 2k1m n GLY 60 Ca 0.09 -0.27 0.08 0.00 0.00 0.00 0.00 46.02 45.92 2k1m n GLY 60 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2k1m n THR 61 N 0.00 2.31 -4.78 2.61 -2.24 -1.26 -4.13 114.28 106.79 2k1m n THR 61 Ca 0.00 -1.29 -0.28 0.00 -2.27 0.00 0.00 64.05 60.21 2k1m n THR 61 Cb 0.00 -0.09 -0.17 0.00 -2.10 0.00 0.00 70.33 67.97 2k1m n THR 61 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 2k1m s ARG 62 N -2.32 2.27 -0.13 -0.78 0.52 -1.13 -0.68 118.95 116.70 2k1m s ARG 62 Ca 0.53 -0.60 -0.03 0.00 -0.52 0.00 0.00 55.73 55.11 2k1m s ARG 62 Cb 0.38 -1.81 0.05 0.00 0.52 0.00 0.00 34.95 34.09 2k1m s ARG 62 CO 0.20 0.06 0.06 -1.01 0.02 0.00 0.00 175.30 174.63 2k1m s HIS 63 N 0.62 0.42 -0.21 -0.53 3.76 0.97 -0.44 115.29 119.88 2k1m s HIS 63 Ca -0.15 -0.28 -0.03 0.00 -0.15 0.00 0.00 55.06 54.46 2k1m s HIS 63 Cb -0.16 -0.73 -0.00 0.00 1.11 0.00 0.00 32.58 32.79 2k1m s HIS 63 CO 0.04 -0.43 -0.08 0.99 -0.85 0.00 0.00 174.74 174.42 2k1m s THR 64 N 2.06 3.07 -0.51 1.30 2.01 0.61 -0.50 115.64 123.68 2k1m s THR 64 Ca 0.03 -0.62 -0.18 0.00 0.31 0.00 0.00 61.69 61.22 2k1m s THR 64 Cb -0.15 -2.39 0.07 0.00 0.01 0.00 0.00 72.50 70.04 2k1m s THR 64 CO -0.07 0.43 0.60 -0.22 -0.69 0.00 0.00 174.62 174.67 2k1m s LEU 65 N 1.43 5.16 -0.40 4.42 2.96 -0.29 -0.48 118.68 131.48 2k1m s LEU 65 Ca 0.05 -1.08 -0.14 0.00 -0.22 0.00 0.00 54.13 52.74 2k1m s LEU 65 Cb -0.14 -2.38 0.02 0.00 0.50 0.00 0.00 46.19 44.19 2k1m s LEU 65 CO -0.05 -0.89 0.29 -0.89 -1.32 0.00 0.00 176.35 173.49 2k1m s THR 66 N 2.46 5.15 -0.15 3.68 2.01 0.79 -1.22 115.64 128.36 2k1m s THR 66 Ca 0.12 -0.69 0.01 0.00 0.31 0.00 0.00 61.69 61.45 2k1m s THR 66 Cb -0.21 -3.87 0.02 0.00 0.01 0.00 0.00 72.50 68.44 2k1m s THR 66 CO 0.10 -0.30 -0.19 0.68 -0.69 0.00 0.00 174.62 174.23 2k1m s VAL 67 N 1.66 1.85 -0.12 3.82 -7.23 0.33 -0.09 120.40 120.62 2k1m s VAL 67 Ca 0.05 -0.83 0.20 0.00 -1.81 0.00 0.00 61.98 59.59 2k1m s VAL 67 Cb -0.19 -1.67 -0.22 0.00 0.56 0.00 0.00 36.38 34.86 2k1m s VAL 67 CO 0.09 0.51 0.58 0.54 -0.31 0.00 0.00 175.10 176.52 2k1m n ARG 68 N 4.39 0.65 0.08 4.82 1.74 -1.26 -1.47 116.66 125.61 2k1m n ARG 68 Ca -0.19 -0.02 0.08 0.00 -0.77 0.00 0.00 57.85 56.94 2k1m n ARG 68 Cb 0.51 -1.64 0.37 0.00 -1.02 0.00 0.00 32.46 30.68 2k1m n ARG 68 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 2k1m n GLU 69 N -2.55 0.09 -1.56 5.56 0.00 -1.26 -4.57 120.64 116.36 2k1m n GLU 69 Ca -0.09 0.45 -0.52 0.00 0.00 0.00 0.00 57.16 57.00 2k1m n GLU 69 Cb 0.72 -1.73 -0.05 0.00 0.00 0.00 0.00 31.44 30.38 2k1m n GLU 69 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.13 178.68 2k1m n VAL 70 N -1.91 0.47 -2.34 6.31 3.14 -1.26 -4.78 118.33 117.96 2k1m n VAL 70 Ca 0.01 -0.12 0.00 0.00 -2.96 0.00 0.00 64.34 61.27 2k1m n VAL 70 Cb 0.12 -0.61 0.00 0.00 -1.06 0.00 0.00 33.84 32.28 2k1m n VAL 70 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2k1m n GLY 71 N 2.09 4.43 0.17 7.55 0.00 -1.26 -1.57 105.19 116.60 2k1m n GLY 71 Ca 0.17 -1.09 0.13 0.00 0.00 0.00 0.00 46.02 45.24 2k1m n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k1m h PRO 72 N 0.00 0.00 0.00 1.61 0.13 -1.93 -2.36 132.00 129.45 2k1m h PRO 72 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2k1m h PRO 72 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 2k1m h PRO 72 CO 0.00 0.00 -0.61 0.00 -0.23 0.00 0.00 178.00 177.16 2k1m n ALA 73 N -1.85 3.44 1.39 -0.56 0.00 -1.26 -3.70 120.51 117.96 2k1m n ALA 73 Ca 0.02 -0.34 0.12 0.00 0.00 0.00 0.00 53.44 53.23 2k1m n ALA 73 Cb 0.24 -1.10 0.45 0.00 0.00 0.00 0.00 19.45 19.05 2k1m n ALA 73 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2k1m n ASP 74 N -1.69 1.42 -3.27 0.00 9.92 -0.89 -4.55 116.55 117.50 2k1m n ASP 74 Ca 0.04 -1.60 -0.32 0.00 -0.53 0.00 0.00 54.79 52.38 2k1m n ASP 74 Cb 0.37 -0.06 -0.02 0.00 -0.64 0.00 0.00 41.12 40.76 2k1m n ASP 74 CO 0.00 0.00 0.00 1.67 0.13 0.00 0.00 177.20 179.00 2k1m n GLN 75 N 0.14 3.03 0.00 -1.24 0.00 -1.24 -4.66 117.38 113.41 2k1m n GLN 75 Ca 0.17 -1.91 0.00 0.00 -0.00 0.00 0.00 57.00 55.26 2k1m n GLN 75 Cb 0.31 -2.67 0.00 0.00 0.00 0.00 0.00 30.24 27.87 2k1m n GLN 75 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2k1m n GLY 76 N 3.67 2.77 2.93 1.69 0.00 -1.26 -4.98 105.19 110.01 2k1m n GLY 76 Ca 0.65 -0.20 -0.25 0.00 0.00 0.00 0.00 46.02 46.22 2k1m n GLY 76 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2k1m s SER 77 N 1.00 1.83 -0.07 1.61 1.04 -1.26 -3.81 113.70 114.04 2k1m s SER 77 Ca 0.00 -0.26 -0.17 0.00 0.48 0.00 0.00 55.95 56.01 2k1m s SER 77 Cb 0.00 -0.75 -0.05 0.00 0.10 0.00 0.00 66.02 65.33 2k1m s SER 77 CO 0.00 -0.07 0.44 -0.31 0.98 0.00 0.00 173.24 174.27 2k1m s TYR 78 N 1.31 3.59 -0.03 5.02 1.51 0.11 -2.71 117.35 126.15 2k1m s TYR 78 Ca -0.03 0.91 0.07 0.00 -1.01 0.00 0.00 57.07 57.00 2k1m s TYR 78 Cb -0.14 -2.43 -0.01 0.00 -0.11 0.00 0.00 41.96 39.26 2k1m s TYR 78 CO -0.03 0.36 -0.24 0.00 -1.11 0.00 0.00 175.55 174.53 2k1m s ALA 79 N -0.06 2.00 -0.13 3.71 0.00 -0.09 -0.61 121.76 126.58 2k1m s ALA 79 Ca 0.24 -1.00 -0.06 0.00 0.00 0.00 0.00 51.96 51.14 2k1m s ALA 79 Cb -0.16 -0.56 0.06 0.00 0.00 0.00 0.00 23.12 22.46 2k1m s ALA 79 CO 0.11 0.45 0.30 0.54 0.00 0.00 0.00 175.76 177.15 2k1m s VAL 80 N -0.38 -0.17 0.15 0.00 0.11 -0.03 0.03 120.40 120.11 2k1m s VAL 80 Ca 0.04 0.17 0.09 0.00 -2.93 0.00 0.00 61.98 59.35 2k1m s VAL 80 Cb -0.11 -0.46 -0.04 0.00 -1.53 0.00 0.00 36.38 34.24 2k1m s VAL 80 CO 0.01 0.07 -0.15 -0.63 -3.33 0.00 0.00 175.10 171.07 2k1m s ILE 81 N 1.65 2.95 -0.21 7.04 1.01 0.36 -1.50 121.20 132.50 2k1m s ILE 81 Ca -0.06 -1.60 -0.15 0.00 0.00 0.00 0.00 60.65 58.84 2k1m s ILE 81 Cb -0.10 -2.40 0.06 0.00 0.01 0.00 0.00 42.46 40.03 2k1m s ILE 81 CO -0.10 0.00 0.53 0.00 0.00 0.00 0.00 174.94 175.38 2k1m s ALA 82 N -1.41 -1.37 0.00 9.38 0.00 -0.51 -0.10 121.76 127.76 2k1m s ALA 82 Ca 0.21 1.74 0.00 0.00 0.00 0.00 0.00 51.96 53.91 2k1m s ALA 82 Cb -0.10 -1.03 0.00 0.00 0.00 0.00 0.00 23.12 21.99 2k1m s ALA 82 CO 0.12 -0.29 0.00 0.41 0.00 0.00 0.00 175.76 176.00 2k1m n GLY 83 N 3.64 1.09 0.54 0.00 0.00 -1.26 -0.34 105.19 108.86 2k1m n GLY 83 Ca -0.18 0.59 0.06 0.00 0.00 0.00 0.00 46.02 46.49 2k1m n GLY 83 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2k1m n SER 84 N 7.68 1.61 -4.20 1.61 2.88 -1.26 -5.04 113.62 116.90 2k1m n SER 84 Ca 0.00 -3.12 -0.22 0.00 -1.33 0.00 0.00 58.87 54.20 2k1m n SER 84 Cb 0.00 -0.42 -0.13 0.00 -0.75 0.00 0.00 64.21 62.91 2k1m n SER 84 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2k1m s SER 85 N -2.67 1.98 -0.12 -3.46 0.15 0.54 -4.93 113.70 105.20 2k1m s SER 85 Ca 0.31 -0.54 0.01 0.00 0.70 0.00 0.00 55.95 56.43 2k1m s SER 85 Cb 0.30 -0.12 0.02 0.00 -1.71 0.00 0.00 66.02 64.50 2k1m s SER 85 CO -0.04 0.04 -0.14 -0.75 1.20 0.00 0.00 173.24 173.55 2k1m s LYS 86 N -1.39 2.16 0.02 5.44 2.20 -1.26 -1.42 119.74 125.49 2k1m s LYS 86 Ca 0.03 -0.53 0.02 0.00 -0.36 0.00 0.00 55.97 55.13 2k1m s LYS 86 Cb -0.09 -1.89 -0.02 0.00 -1.51 0.00 0.00 37.83 34.32 2k1m s LYS 86 CO 0.02 -0.11 -0.07 0.14 -0.36 0.00 0.00 175.35 174.97 2k1m s VAL 87 N 1.13 0.51 0.03 4.02 -7.23 -0.57 -5.03 120.40 113.26 2k1m s VAL 87 Ca -0.04 -0.70 0.01 0.00 -1.81 0.00 0.00 61.98 59.45 2k1m s VAL 87 Cb -0.14 -0.51 -0.02 0.00 0.56 0.00 0.00 36.38 36.27 2k1m s VAL 87 CO -0.04 -0.15 -0.05 -1.59 -0.31 0.00 0.00 175.10 172.97 2k1m s LYS 88 N -0.92 0.39 0.10 4.82 -2.85 -1.26 -0.85 119.74 119.18 2k1m s LYS 88 Ca -0.04 -0.62 0.04 0.00 -1.00 0.00 0.00 55.97 54.35 2k1m s LYS 88 Cb -0.06 -0.09 -0.04 0.00 -2.06 0.00 0.00 37.83 35.58 2k1m s LYS 88 CO 0.00 0.00 -0.10 -0.59 0.10 0.00 0.00 175.35 174.77 2k1m s PHE 89 N -1.28 1.07 -0.12 1.78 -0.71 0.22 -4.98 117.98 113.96 2k1m s PHE 89 Ca -0.12 -0.70 -0.11 0.00 -1.04 0.00 0.00 56.93 54.97 2k1m s PHE 89 Cb -0.09 -0.58 -0.05 0.00 -1.21 0.00 0.00 43.02 41.09 2k1m s PHE 89 CO -0.00 -0.00 0.22 -0.51 -1.34 0.00 0.00 175.22 173.59 2k1m s ASP 90 N -2.60 6.44 -0.44 1.98 1.01 -1.26 0.05 116.67 121.85 2k1m s ASP 90 Ca 0.08 0.52 -0.10 0.00 0.71 0.00 0.00 52.55 53.76 2k1m s ASP 90 Cb -0.01 -2.13 0.09 0.00 1.01 0.00 0.00 42.92 41.87 2k1m s ASP 90 CO -0.00 0.28 0.30 -0.22 0.21 0.00 0.00 175.17 175.73 2k1m s LEU 91 N -0.42 5.34 -0.38 1.23 2.96 -1.25 -3.70 118.68 122.46 2k1m s LEU 91 Ca 0.16 -1.60 -0.23 0.00 -0.22 0.00 0.00 54.13 52.23 2k1m s LEU 91 Cb -0.13 -2.01 0.01 0.00 0.50 0.00 0.00 46.19 44.56 2k1m s LEU 91 CO 0.04 -0.59 0.79 -0.54 -1.32 0.00 0.00 176.35 174.74 2k1m s LYS 92 N 1.43 3.69 0.12 1.98 1.02 -1.11 -4.09 119.74 122.78 2k1m s LYS 92 Ca 0.04 0.24 -0.24 0.00 0.02 0.00 0.00 55.97 56.02 2k1m s LYS 92 Cb -0.24 -3.84 -0.07 0.00 -0.52 0.00 0.00 37.83 33.16 2k1m s LYS 92 CO 0.02 -0.91 0.75 0.08 -0.92 0.00 0.00 175.35 174.36 2k1m s VAL 93 N 3.17 4.52 0.09 3.17 1.01 -1.26 -2.90 120.40 128.20 2k1m s VAL 93 Ca 0.31 1.63 -0.03 0.00 0.00 0.00 0.00 61.98 63.89 2k1m s VAL 93 Cb -0.13 -4.10 -0.05 0.00 0.00 0.00 0.00 36.38 32.10 2k1m s VAL 93 CO 0.18 0.48 0.30 -0.63 0.00 0.00 0.00 175.10 175.43 2k1m s ILE 94 N -0.80 5.27 0.00 2.22 1.01 -0.08 -4.91 121.20 123.91 2k1m s ILE 94 Ca 0.36 -0.11 0.00 0.00 0.00 0.00 0.00 60.65 60.90 2k1m s ILE 94 Cb -0.22 -3.62 0.00 0.00 0.01 0.00 0.00 42.46 38.63 2k1m s ILE 94 CO 0.24 0.12 0.05 1.21 0.00 0.00 0.00 174.94 176.57